2-(2-methoxyethyl)-1'-(thiophen-3-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide

C19H24N2O4S2 — CID 131668736

IUPAC2-(2-methoxyethyl)-1'-(thiophen-3-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide
SMILESCOCCN1CC2(CCN(Cc3ccsc3)C2)Oc2ccccc2S1(=O)=O
InChIInChI=1S/C19H24N2O4S2/c1-24-10-9-21-15-19(7-8-20(14-19)12-16-6-11-26-13-16)25-17-4-2-3-5-18(17)27(21,22)23/h2-6,11,13H,7-10,12,14-15H2,1H3
InChIKeyXEHKVRCHMXEEOJ-UHFFFAOYSA-N
MW408.55 g/mol
LogP2.42
Rot. Bonds5

About 2-(2-methoxyethyl)-1'-(thiophen-3-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide

2-(2-methoxyethyl)-1'-(thiophen-3-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide (PubChem CID 131668736) has the molecular formula C19H24N2O4S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-1'-(thiophen-3-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide.

Molecular Properties

Compound Name2-(2-methoxyethyl)-1'-(thiophen-3-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide
PubChem CID131668736
Molecular FormulaC19H24N2O4S2
Molecular Weight408.55 g/mol
Exact Mass408.12
IUPAC Name2-(2-methoxyethyl)-1'-(thiophen-3-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide
SMILESCOCCN1CC2(CCN(Cc3ccsc3)C2)Oc2ccccc2S1(=O)=O
InChIInChI=1S/C19H24N2O4S2/c1-24-10-9-21-15-19(7-8-20(14-19)12-16-6-11-26-13-16)25-17-4-2-3-5-18(17)27(21,22)23/h2-6,11,13H,7-10,12,14-15H2,1H3
InChIKeyXEHKVRCHMXEEOJ-UHFFFAOYSA-N
XLogP2.42
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methoxyethyl)-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 131647411
(3R)-1-(2-methoxyethyl)-3-phenyl-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one
CID 97383969
2-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid
CID 155831877
1-[2-(2-methoxyethyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]propan-1-one
CID 97440698
1'-ethyl-7-methyl-4-(thiophen-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride
CID 171667286
2-(cyclopropylmethyl)-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
CID 134070009
1,1-dimethyl-3-[(5R,9S)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea
CID 97483726
cyclopropyl-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone
CID 131668764
4-(methoxymethyl)-2-(thiophen-2-ylmethyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane
CID 131660669
furan-3-yl-[2-(2-methoxyethyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]methanone
CID 97361206
2-(methoxymethyl)-1-methyl-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decane
CID 131648763
(3aR,7aR)-N-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide
CID 97362713

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-1'-(thiophen-3-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide?
The IUPAC name of 2-(2-methoxyethyl)-1'-(thiophen-3-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide (CID 131668736) is 2-(2-methoxyethyl)-1'-(thiophen-3-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide.
What is the SMILES notation for 2-(2-methoxyethyl)-1'-(thiophen-3-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide?
The canonical SMILES for 2-(2-methoxyethyl)-1'-(thiophen-3-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide is COCCN1CC2(CCN(Cc3ccsc3)C2)Oc2ccccc2S1(=O)=O.
What is the InChIKey of 2-(2-methoxyethyl)-1'-(thiophen-3-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide?
The InChIKey is XEHKVRCHMXEEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S2/c1-24-10-9-21-15-19(7-8-20(14-19)12-16-6-11-26-13-16)25-17-4-2-3-5-18(17)27(21,22)23/h2-6,11,13H,7-10,12,14-15H2,1H3.
What are the key properties of 2-(2-methoxyethyl)-1'-(thiophen-3-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide?
2-(2-methoxyethyl)-1'-(thiophen-3-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide has a molecular weight of 408.55 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-1'-(thiophen-3-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide is sourced from PubChem (CID 131668736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).